1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide

C15H25FIN3O3S — CID 111578161

IUPAC1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C15H24FN3O3S.HI/c1-3-22-11-6-9-18-15(17-2)19-10-12-23(20,21)14-8-5-4-7-13(14)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySKXQOUUPUPKAKJ-UHFFFAOYSA-N
MW473.35 g/mol
LogP1.81
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111578161) has the molecular formula C15H25FIN3O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
PubChem CID111578161
Molecular FormulaC15H25FIN3O3S
Molecular Weight473.35 g/mol
Exact Mass473.06
IUPAC Name1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C15H24FN3O3S.HI/c1-3-22-11-6-9-18-15(17-2)19-10-12-23(20,21)14-8-5-4-7-13(14)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySKXQOUUPUPKAKJ-UHFFFAOYSA-N
XLogP1.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 111578162
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111578460
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111566636
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111578272
4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111578366
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111578418
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578472
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111578370

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide (CID 111578161) is 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SKXQOUUPUPKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O3S.HI/c1-3-22-11-6-9-18-15(17-2)19-10-12-23(20,21)14-8-5-4-7-13(14)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111578161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).